REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2zc5_1_C DATA FIRST_RESID 51 DATA SEQUENCE TSSKIYDNKN QLIADL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 51 T HA 0.000 nan 4.350 nan 0.000 0.228 51 T C 0.000 174.700 174.700 -0.000 0.000 1.109 51 T CA 0.000 62.101 62.100 0.001 0.000 1.349 51 T CB 0.000 68.868 68.868 0.000 0.000 0.612 52 S N 2.132 117.833 115.700 0.002 0.000 2.528 52 S HA 0.682 5.152 4.470 0.000 0.000 0.303 52 S C -0.741 173.862 174.600 0.005 0.000 1.123 52 S CA -0.210 57.991 58.200 0.001 0.000 1.138 52 S CB 0.433 63.634 63.200 0.001 0.000 0.984 52 S HN 0.412 nan 8.310 nan 0.000 0.474 53 S N 3.946 119.647 115.700 0.000 0.000 2.501 53 S HA 0.497 4.967 4.470 0.000 0.000 0.301 53 S C -0.622 173.973 174.600 -0.009 0.000 1.096 53 S CA -0.837 57.367 58.200 0.008 0.000 1.063 53 S CB 1.210 64.416 63.200 0.008 0.000 1.042 53 S HN 0.636 nan 8.310 nan 0.000 0.494 54 K N 1.838 122.244 120.400 0.011 0.000 2.159 54 K HA 0.577 4.897 4.320 0.000 0.000 0.266 54 K C -1.185 175.366 176.600 -0.083 0.000 0.975 54 K CA -0.541 55.710 56.287 -0.060 0.000 0.865 54 K CB 1.279 33.786 32.500 0.013 0.000 1.087 54 K HN 0.356 nan 8.250 nan 0.000 0.446 55 I N 2.734 123.141 120.570 -0.271 0.000 2.465 55 I HA 0.306 4.476 4.170 0.000 0.000 0.291 55 I C -1.141 174.751 176.117 -0.375 0.000 1.014 55 I CA -0.481 60.713 61.300 -0.176 0.000 1.093 55 I CB 1.144 39.094 38.000 -0.084 0.000 1.267 55 I HN 0.457 nan 8.210 nan 0.000 0.431 56 Y N 3.234 123.534 120.300 -0.000 0.000 2.524 56 Y HA 0.482 5.032 4.550 -0.000 0.000 0.344 56 Y C -0.045 175.854 175.900 -0.000 0.000 1.012 56 Y CA -1.017 57.083 58.100 -0.000 0.000 1.068 56 Y CB 1.389 39.849 38.460 -0.000 0.000 1.249 56 Y HN 0.628 nan 8.280 nan 0.000 0.468 57 D N -0.498 119.993 120.400 0.151 0.000 2.506 57 D HA 0.039 4.679 4.640 0.000 0.000 0.272 57 D C 0.725 177.073 176.300 0.080 0.000 1.214 57 D CA -0.597 53.454 54.000 0.085 0.000 1.067 57 D CB 0.371 41.200 40.800 0.049 0.000 1.117 57 D HN 0.532 nan 8.370 nan 0.000 0.578 58 N N -0.224 118.505 118.700 0.049 0.000 2.520 58 N HA -0.163 4.577 4.740 0.000 0.000 0.185 58 N C 0.346 175.873 175.510 0.030 0.000 1.068 58 N CA 0.706 53.777 53.050 0.035 0.000 0.911 58 N CB -0.171 38.330 38.487 0.024 0.000 0.961 58 N HN 0.339 nan 8.380 nan 0.000 0.446 59 K N 0.516 120.939 120.400 0.037 0.000 2.440 59 K HA 0.172 4.492 4.320 0.000 0.000 0.206 59 K C -0.214 176.411 176.600 0.042 0.000 1.025 59 K CA -0.322 55.984 56.287 0.031 0.000 1.135 59 K CB -0.011 32.505 32.500 0.027 0.000 0.856 59 K HN 0.195 nan 8.250 nan 0.000 0.502 60 N N 2.078 120.815 118.700 0.062 0.000 2.708 60 N HA -0.155 4.585 4.740 0.000 0.000 0.251 60 N C -0.555 175.063 175.510 0.180 0.000 1.123 60 N CA 0.748 53.843 53.050 0.075 0.000 0.739 60 N CB -0.335 38.131 38.487 -0.035 0.000 1.113 60 N HN 0.353 nan 8.380 nan 0.000 0.561 61 Q N 0.778 120.688 119.800 0.183 0.000 2.340 61 Q HA 0.247 4.587 4.340 0.000 0.000 0.249 61 Q C 0.435 176.576 176.000 0.236 0.000 0.957 61 Q CA -0.373 55.540 55.803 0.183 0.000 0.882 61 Q CB 1.192 29.980 28.738 0.083 0.000 1.235 61 Q HN 0.285 nan 8.270 nan 0.000 0.439 62 L N 1.950 123.238 121.223 0.109 0.000 2.416 62 L HA 0.069 4.409 4.340 0.000 0.000 0.272 62 L C 0.440 177.203 176.870 -0.179 0.000 1.161 62 L CA 0.669 55.346 54.840 -0.273 0.000 0.845 62 L CB 0.323 42.244 42.059 -0.231 0.000 1.119 62 L HN 0.753 nan 8.230 nan 0.000 0.464 63 I N 3.419 123.844 120.570 -0.241 0.000 4.433 63 I HA 0.560 4.730 4.170 0.000 0.000 0.322 63 I C -0.004 176.040 176.117 -0.122 0.000 1.284 63 I CA 0.596 61.820 61.300 -0.127 0.000 1.269 63 I CB 0.555 38.508 38.000 -0.077 0.000 1.219 63 I HN 0.710 nan 8.210 nan 0.000 0.436 64 A N -0.273 122.446 122.820 -0.169 0.000 2.577 64 A HA 0.530 4.850 4.320 0.000 0.000 0.297 64 A C -1.793 175.710 177.584 -0.134 0.000 1.060 64 A CA -0.561 51.404 52.037 -0.120 0.000 0.697 64 A CB 0.972 19.922 19.000 -0.083 0.000 1.281 64 A HN -0.026 nan 8.150 nan 0.000 0.402 65 D N 2.447 122.793 120.400 -0.090 0.000 2.461 65 D HA 0.595 5.235 4.640 0.000 0.000 0.240 65 D C -0.577 175.697 176.300 -0.044 0.000 1.094 65 D CA 0.119 54.077 54.000 -0.071 0.000 0.868 65 D CB 0.725 41.490 40.800 -0.058 0.000 1.062 65 D HN 0.506 nan 8.370 nan 0.000 0.530 66 L N 0.000 121.201 121.223 -0.037 0.000 2.949 66 L HA 0.000 4.340 4.340 0.000 0.000 0.249 66 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 66 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502